1-[2-(2-chloro-6-methoxyphenyl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase编号: 574649
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c2c(Cl)cccc2OC)cc(C(=O)N2CCN(CC2)C)ccn1
• Canonical SMILES: COc1cccc(c1c1nccc(c1)C(=O)N1CCN(CC1)C)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-21-8-10-22(11-9-21)18(23)13-6-7-20-15(12-13)17-14(19)4-3-5-16(17)24-2/h3-7,12H,8-11H2,1-2H3
• InChIKey: OGNKOAYXFBBALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-6-methoxyphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[2-(2-chloro-6-methoxyphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• 别名: 1-[2-(2-chloro-6-methoxyphenyl)isonicotinoyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1103641
• LogD (pH = 7.4): 2.2927363
• Log P: 2.3801346
• 摩尔折射率: 94.8552 cm^3
• 极化性: 37.615837 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3